2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide

C24H18BrN3O6S — CID 126279562

About 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide

2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 126279562) has the molecular formula C24H18BrN3O6S and a molecular weight of 556.39 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
• PubChem CID: 126279562
• Molecular Formula: C24H18BrN3O6S
• Molecular Weight: 556.39 g/mol
• Exact Mass: 555.01
• IUPAC Name: 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
• SMILES: Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C2=O)c1
• InChI: InChI=1S/C24H18BrN3O6S/c1-13-7-14(2)9-15(8-13)26-22(29)12-27-23(30)21(35-24(27)31)11-17-4-6-20(34-17)18-5-3-16(28(32)33)10-19(18)25/h3-11H,12H2,1-2H3,(H,26,29)/b21-11+
• InChIKey: QPBVJEUQAFUJMJ-SRZZPIQSSA-N
• XLogP: 5.91
• TPSA: 122.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.39
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide (CID 126279562) is 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C2=O)c1.

What is the InChIKey of 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide?

The InChIKey is QPBVJEUQAFUJMJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H18BrN3O6S/c1-13-7-14(2)9-15(8-13)26-22(29)12-27-23(30)21(35-24(27)31)11-17-4-6-20(34-17)18-5-3-16(28(32)33)10-19(18)25/h3-11H,12H2,1-2H3,(H,26,29)/b21-11+.

What are the key properties of 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide?

2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 556.39 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126279562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).